TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.046 | 3.819 eV |
| ▸ | S2 | — | 0.004 | 3.937 eV |
| ▸ | S3 | — | 0.002 | 4.276 eV |
| ▸ | S4 | — | 0.284 | 4.563 eV |
| ▸ | S5 | — | 1.069 | 4.655 eV |
| ▸ | S6 | — | 0.232 | 4.835 eV |
| ▸ | S7 | — | 0.010 | 4.929 eV |
| ▸ | S8 | — | 0.128 | 5.017 eV |
| ▸ | S9 | — | 0.277 | 5.383 eV |
| ▸ | S10 | — | 0.003 | 5.407 eV |
| ▸ | S11 | — | 0.021 | 5.481 eV |
| ▸ | S12 | — | 0.115 | 5.616 eV |
| ▸ | S13 | — | 0.016 | 5.734 eV |
| ▸ | S14 | — | 0.005 | 5.758 eV |
| ▸ | S15 | — | 0.019 | 5.846 eV |
| ▸ | S16 | — | 0.230 | 5.892 eV |
| ▸ | S17 | — | 0.008 | 5.972 eV |
| ▸ | S18 | — | 0.487 | 6.075 eV |
| ▸ | S19 | — | 0.109 | 6.127 eV |
| ▸ | S20 | — | 0.204 | 6.139 eV |
| ▸ | S21 | — | 0.032 | 6.217 eV |
| ▸ | S22 | — | 0.202 | 6.295 eV |
| ▸ | S23 | — | 0.082 | 6.353 eV |
| ▸ | S24 | — | 0.011 | 6.361 eV |
| ▸ | S25 | — | 0.092 | 6.425 eV |
| ▸ | S26 | — | 0.025 | 6.470 eV |
| ▸ | S27 | — | 0.272 | 6.516 eV |
| ▸ | S28 | — | 0.037 | 6.622 eV |
| ▸ | S29 | — | 0.073 | 6.671 eV |
| ▸ | S30 | — | 0.006 | 6.692 eV |
| ▸ | S31 | — | 0.022 | 6.729 eV |
| ▸ | S32 | — | 0.012 | 6.799 eV |
| ▸ | S33 | — | 0.005 | 6.832 eV |
| ▸ | S34 | — | 0.067 | 6.967 eV |
| ▸ | S35 | — | 0.179 | 6.986 eV |
| ▸ | S36 | — | 0.028 | 7.065 eV |
| ▸ | S37 | — | 0.000 | 7.078 eV |
| ▸ | S38 | — | 0.025 | 7.122 eV |
| ▸ | S39 | — | 0.019 | 7.148 eV |
| ▸ | S40 | — | 0.106 | 7.185 eV |
| ▸ | S41 | — | 0.006 | 7.236 eV |
| ▸ | S42 | — | 0.158 | 7.248 eV |
| ▸ | S43 | — | 0.012 | 7.295 eV |
| ▸ | S44 | — | 0.064 | 7.329 eV |
| ▸ | S45 | — | 0.017 | 7.351 eV |
| ▸ | S46 | — | 0.132 | 7.458 eV |
| ▸ | S47 | — | 0.003 | 7.470 eV |
| ▸ | S48 | — | 0.001 | 7.498 eV |
| ▸ | S49 | — | 0.032 | 7.513 eV |
| ▸ | S50 | — | 0.051 | 7.552 eV |
| ▸ | S51 | — | 0.081 | 7.560 eV |
| ▸ | S52 | — | 0.001 | 7.576 eV |
| ▸ | S53 | — | 0.060 | 7.644 eV |
| ▸ | S54 | — | 0.042 | 7.673 eV |
| ▸ | S55 | — | 0.012 | 7.682 eV |
| ▸ | S56 | — | 0.068 | 7.704 eV |
| ▸ | S57 | — | 0.004 | 7.730 eV |
| ▸ | S58 | — | 0.016 | 7.748 eV |
| ▸ | S59 | — | 0.004 | 7.773 eV |
| ▸ | S60 | — | 0.003 | 7.797 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -99506.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:47:21
Added 2026-09-14 08:17:58
Legacy ID None
System
Full Name 8-Bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Short Name CID5330795
PubChem CID 5330795
Formula C20H10BrN3O2
Mass 404.2 u
Point Group C1
Orientation xy
Aliases Indolocarbazole deriv. 4(b)
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1953 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix